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Hartree Fock instabilities in the S4N 4 2+ dication (1986)

Bénard, M. ; Laidlaw, W. G.

Springer

Theoretical chemistry accounts 70 (1986), S. 17-24

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ISSN: 1432-2234

Keywords: Instability ; Sulfur ; Nitrogen systems ; Electron-rich systems

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract The HF singlet stability of the S4N 4 2+ dication is investigated. At the experimental bond length, R SN=1.545 Å, the D 4h solution is stable but at 2.00 Å a C 2v broken symmetry solution is of lower energy. Population analysis shows that C 2v solution has a nitrogen “π-hole” on one of the unique nitrogens. The sulphur π-hole (found for the anion S3N 3 − at this distance) is not a local minimum.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00531148

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